(2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile

C43H61N7O7 — CID 91276611

IUPAC(2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCC(N)C(=O)N1CCC[C@@H]1C#N.N#C[C@H]1CCCN1
InChIInChI=1S/C26H32N2O6.C12H21N3O.C5H8N2/c1-26(2,3)34-25(32)28-22(23(29)30)14-8-9-15-27-24(31)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-2-3-4-7-11(14)12(16)15-8-5-6-10(15)9-13;6-4-5-2-1-3-7-5/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30);10-11H,2-8,14H2,1H3;5,7H,1-3H2/t;10-,11?;5-/m.11/s1
InChIKeyNBCIXBXUXPTKIQ-STOHLHFNSA-N
MW788.00 g/mol
LogP6.34
Rot. Bonds14

About (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile

(2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile (PubChem CID 91276611) has the molecular formula C43H61N7O7 and a molecular weight of 788.00 g/mol. Its IUPAC name is (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile
PubChem CID91276611
Molecular FormulaC43H61N7O7
Molecular Weight788.00 g/mol
Exact Mass787.46
IUPAC Name(2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCC(N)C(=O)N1CCC[C@@H]1C#N.N#C[C@H]1CCCN1
InChIInChI=1S/C26H32N2O6.C12H21N3O.C5H8N2/c1-26(2,3)34-25(32)28-22(23(29)30)14-8-9-15-27-24(31)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-2-3-4-7-11(14)12(16)15-8-5-6-10(15)9-13;6-4-5-2-1-3-7-5/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30);10-11H,2-8,14H2,1H3;5,7H,1-3H2/t;10-,11?;5-/m.11/s1
InChIKeyNBCIXBXUXPTKIQ-STOHLHFNSA-N
XLogP6.34
TPSA219.90 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.00
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131729184
(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175871850
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(2S)-1-(diethylamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate;tert-butyl (2S)-2-[[(2S)-1-(diethylamino)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;9H-fluoren-9-ylmethyl N-[(4S)-4-amino-5-(diethylamino)-5-oxopentyl]carbamate;9H-fluoren-9-ylmethyl N-[(4S)-5-(diethylamino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 160579652
9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 59574068
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415
(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118247237
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile (CID 91276611) is (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile is CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCC(N)C(=O)N1CCC[C@@H]1C#N.N#C[C@H]1CCCN1.
What is the InChIKey of (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile?
The InChIKey is NBCIXBXUXPTKIQ-STOHLHFNSA-N. The full InChI is InChI=1S/C26H32N2O6.C12H21N3O.C5H8N2/c1-26(2,3)34-25(32)28-22(23(29)30)14-8-9-15-27-24(31)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-2-3-4-7-11(14)12(16)15-8-5-6-10(15)9-13;6-4-5-2-1-3-7-5/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30);10-11H,2-8,14H2,1H3;5,7H,1-3H2/t;10-,11?;5-/m.11/s1.
What are the key properties of (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile?
(2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile has a molecular weight of 788.00 g/mol, XLogP of 6.34, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile is sourced from PubChem (CID 91276611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).